2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene

C14H11Br2F — CID 79742867

IUPAC2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene
SMILESCc1cccc(C(Br)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11Br2F/c1-9-3-2-4-10(7-9)14(16)11-5-6-13(17)12(15)8-11/h2-8,14H,1H3
InChIKeyIBVDEUOFTQFVQA-UHFFFAOYSA-N
MW358.05 g/mol
LogP5.38
Rot. Bonds2

About 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene

2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene (PubChem CID 79742867) has the molecular formula C14H11Br2F and a molecular weight of 358.05 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene
PubChem CID79742867
Molecular FormulaC14H11Br2F
Molecular Weight358.05 g/mol
Exact Mass355.92
IUPAC Name2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene
SMILESCc1cccc(C(Br)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C14H11Br2F/c1-9-3-2-4-10(7-9)14(16)11-5-6-13(17)12(15)8-11/h2-8,14H,1H3
InChIKeyIBVDEUOFTQFVQA-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.05
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-methyl-1-(3-methylphenyl)methanamine
CID 79747347
4-[bromo-(3-bromophenyl)methyl]-1-fluoro-2-methylbenzene
CID 79746903
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106863207
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-chloro-2-methylbenzene
CID 107099304
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461691
(4-bromo-3-fluorophenyl)-(3-methylphenyl)methanol
CID 81437315
2-bromo-4-[(3-bromophenyl)-chloromethyl]-1-fluorobenzene
CID 79747210
2-bromo-4-[bromo-(3-bromo-4-fluorophenyl)methyl]thiophene
CID 107964883
1-bromo-3-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chlorobenzene
CID 113403107
2-bromo-4-(1-bromo-2-phenylbutyl)-1-fluorobenzene
CID 79742324
1-bromo-4-[bromo-(4-methylphenyl)methyl]-2-fluorobenzene
CID 63437045
2-(3-bromo-4-fluorophenoxy)-2-(3-methylphenyl)ethanamine
CID 83233344

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene?
The IUPAC name of 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene (CID 79742867) is 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene is Cc1cccc(C(Br)c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene?
The InChIKey is IBVDEUOFTQFVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2F/c1-9-3-2-4-10(7-9)14(16)11-5-6-13(17)12(15)8-11/h2-8,14H,1H3.
What are the key properties of 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene?
2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene has a molecular weight of 358.05 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(3-methylphenyl)methyl]-1-fluorobenzene is sourced from PubChem (CID 79742867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).